tert-butyl N-[(3R,4R)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-[2-(dimethylamino)ethoxy]piperidin-4-yl]carbamate

C29H39N7O4 — CID 134434782

IUPACtert-butyl N-[(3R,4R)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-[2-(dimethylamino)ethoxy]piperidin-4-yl]carbamate
SMILESCCOc1cc(-c2ccc(N3CC[C@@H](NC(=O)OC(C)(C)C)[C@H](OCCN(C)C)C3)nc2)c2c(C#N)cnn2c1
InChIInChI=1S/C29H39N7O4/c1-7-38-22-14-23(27-21(15-30)17-32-36(27)18-22)20-8-9-26(31-16-20)35-11-10-24(33-28(37)40-29(2,3)4)25(19-35)39-13-12-34(5)6/h8-9,14,16-18,24-25H,7,10-13,19H2,1-6H3,(H,33,37)/t24-,25-/m1/s1
InChIKeyBOVOHHVSVDWCBO-JWQCQUIFSA-N
MW549.68 g/mol
LogP3.72
Rot. Bonds9

About tert-butyl N-[(3R,4R)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-[2-(dimethylamino)ethoxy]piperidin-4-yl]carbamate

tert-butyl N-[(3R,4R)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-[2-(dimethylamino)ethoxy]piperidin-4-yl]carbamate (PubChem CID 134434782) has the molecular formula C29H39N7O4 and a molecular weight of 549.68 g/mol. Its IUPAC name is tert-butyl N-[(3R,4R)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-[2-(dimethylamino)ethoxy]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4R)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-[2-(dimethylamino)ethoxy]piperidin-4-yl]carbamate
PubChem CID134434782
Molecular FormulaC29H39N7O4
Molecular Weight549.68 g/mol
Exact Mass549.31
IUPAC Nametert-butyl N-[(3R,4R)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-[2-(dimethylamino)ethoxy]piperidin-4-yl]carbamate
SMILESCCOc1cc(-c2ccc(N3CC[C@@H](NC(=O)OC(C)(C)C)[C@H](OCCN(C)C)C3)nc2)c2c(C#N)cnn2c1
InChIInChI=1S/C29H39N7O4/c1-7-38-22-14-23(27-21(15-30)17-32-36(27)18-22)20-8-9-26(31-16-20)35-11-10-24(33-28(37)40-29(2,3)4)25(19-35)39-13-12-34(5)6/h8-9,14,16-18,24-25H,7,10-13,19H2,1-6H3,(H,33,37)/t24-,25-/m1/s1
InChIKeyBOVOHHVSVDWCBO-JWQCQUIFSA-N
XLogP3.72
TPSA117.25 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.68
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[(3R,4R)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-[2-(dimethylamino)ethoxy]piperidin-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4R)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-[2-(dimethylamino)ethoxy]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4R)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-[2-(dimethylamino)ethoxy]piperidin-4-yl]carbamate (CID 134434782) is tert-butyl N-[(3R,4R)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-[2-(dimethylamino)ethoxy]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4R)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-[2-(dimethylamino)ethoxy]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4R)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-[2-(dimethylamino)ethoxy]piperidin-4-yl]carbamate is CCOc1cc(-c2ccc(N3CC[C@@H](NC(=O)OC(C)(C)C)[C@H](OCCN(C)C)C3)nc2)c2c(C#N)cnn2c1.
What is the InChIKey of tert-butyl N-[(3R,4R)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-[2-(dimethylamino)ethoxy]piperidin-4-yl]carbamate?
The InChIKey is BOVOHHVSVDWCBO-JWQCQUIFSA-N. The full InChI is InChI=1S/C29H39N7O4/c1-7-38-22-14-23(27-21(15-30)17-32-36(27)18-22)20-8-9-26(31-16-20)35-11-10-24(33-28(37)40-29(2,3)4)25(19-35)39-13-12-34(5)6/h8-9,14,16-18,24-25H,7,10-13,19H2,1-6H3,(H,33,37)/t24-,25-/m1/s1.
What are the key properties of tert-butyl N-[(3R,4R)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-[2-(dimethylamino)ethoxy]piperidin-4-yl]carbamate?
tert-butyl N-[(3R,4R)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-[2-(dimethylamino)ethoxy]piperidin-4-yl]carbamate has a molecular weight of 549.68 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4R)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-[2-(dimethylamino)ethoxy]piperidin-4-yl]carbamate is sourced from PubChem (CID 134434782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).